We calculated all 2967 even and odd bound states of the adiabatic ground state of NO2 , using a modification of the ab initio potential energy surface of Leonardi et al. [J. Chem. Phys. 105, 9051 (1996)]. The calculation was performed by harmonic inversion of the Chebyshev correlation function generated by a DVR Hamiltonian in Radau coordinates. The relative error for the computed eigenenergies...

Based on ab initio calculations of both the ABC- and AB-stacked graphites, interlayer potentials (i.e., graphene-graphene interaction) are obtained as a function of the interlayer spacing using a modified Möbius inversion method, and are used to calculate basic physical properties of graphite. Excellent consistency is observed between the calculated and experimental phonon dispersions of AB-sta...

We have performed a set of ab initio calculations the ground state energy as function volume, elastic properties, and phonon spectra tin selenide in its various crystalline modifications. Based on obtained data set, potential interatomic interaction SnSe is constructed using atomic cluster expansion (ACE) method. The further used to study temperature dependences thermal properties framework qua...

Water splitting for hydrogen production under sunlight using TiO2 as photo catalyst provides a better route for solar energy and attracts the attention of many researchers. The photo catalytic activity of TiO2 under sunlight irradiation depends on the band gap energy. The transition metal doped TiO2 shows an edge over TiO2 in optical absorbance and photo catalytic activity. Thin film of Cr dope...

We present ab initio calculations of the melting temperatures for bcc metals Nb, Ta and W. The calculations combine phase coexistence molecular dynamics (MD) simulations using classical embedded-atom method potentials and ab initio density functional theory free energy corrections. The calculated melting temperatures for Nb, Ta and W are, respectively, within 3%, 4%, and 7% of the experimental ...

A systematic method for approximating the ab initio electronic energy of molecules from the energies of molecular fragments has been adapted to estimate the total electronic energy of crystal lattices. The fragmentation method can be employed with any ab initio electronic structure method and allows optimization of the crystal structure based on ab initio gradients. The method is demonstrated o...

Classical trajectory calculations have been carried out to simulate the unimolecular decomposition of formaldehyde in the ground electronic state (Se). Global potential-energy surfaces were constructed using the empirical valence-bond (EVB) approach. Two sets of ab initio input were used to characterize two different EVB potential-energy surfaces, and trajectory calculations using one of these ...

An intermolecular potential energy surface was derived for the hydrogen-bonded water trimer as a function of the three torsional angles v1 , v2 , v3 , for energies up to 1300 cm 21 ~3.7 kcal/mol! above the global minimum. The O•••O distances and the intramolecular geometry of the H2O molecules are held fixed. This surface is based on the ab initio calculations presented in a companion paper @W....

Three-dimensional quantum mechanical calculations on the vibrational predissociation dynamics of HeI2 B state complex are performed using a potential energy surface accurately fitted to unrestricted open-shell coupled cluster ab initio data, further enabling extrapolation for large I2 bond lengths. A Lanczos iterative method with an optimized complex absorbing potential is used to determine ene...

We present elastic and inelastic spin-changing cross sections for cold and ultracold NH(X (3)Σ(-)) + NH(X (3)Σ(-)) collisions, obtained from full quantum scattering calculations on an accurate ab initio quintet potential-energy surface. Although we consider only collisions in zero field, we focus on the cross sections relevant for magnetic trapping experiments. It is shown that evaporative cool...